6-[(3,5-dimethoxyphenyl)methoxy]-1-(propan-2-yl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 373611
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: N1(C(=O)CN(CC(C1)OCc1cc(cc(c1)OC)OC)Cc1cnccc1)C(C)C
• Canonical SMILES: COc1cc(COC2CN(Cc3cccnc3)CC(=O)N(C2)C(C)C)cc(c1)OC
• InChI: InChI=1S/C23H31N3O4/c1-17(2)26-14-22(30-16-19-8-20(28-3)10-21(9-19)29-4)13-25(15-23(26)27)12-18-6-5-7-24-11-18/h5-11,17,22H,12-16H2,1-4H3
• InChIKey: RWXLXRDMZUGCCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3,5-dimethoxyphenyl)methoxy]-1-(propan-2-yl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(3,5-dimethoxyphenyl)methoxy]-1-isopropyl-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-[(3,5-dimethoxybenzyl)oxy]-1-isopropyl-4-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.77766615
• LogD (pH = 7.4): 1.7849874
• Log P: 1.8391432
• 摩尔折射率: 115.5951 cm^3
• 极化性: 45.166737 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.73
• LOG S: -1.07
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 5